3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate

C24H23N3O3S — CID 175468408

IUPAC3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate
SMILESNc1cccc(-c2cccc(N)c2)c1.Nc1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C12H12N2.C12H11NO3S/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;13-10-5-4-6-11(9-10)16-17(14,15)12-7-2-1-3-8-12/h1-8H,13-14H2;1-9H,13H2
InChIKeyHTEHOQHRUBWTED-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.55
Rot. Bonds4

About 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate

3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate (PubChem CID 175468408) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate.

Molecular Properties

Compound Name3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate
PubChem CID175468408
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate
SMILESNc1cccc(-c2cccc(N)c2)c1.Nc1cccc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C12H12N2.C12H11NO3S/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;13-10-5-4-6-11(9-10)16-17(14,15)12-7-2-1-3-8-12/h1-8H,13-14H2;1-9H,13H2
InChIKeyHTEHOQHRUBWTED-UHFFFAOYSA-N
XLogP4.55
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-aminophenyl)aniline;(4-aminophenyl) benzenesulfonate
CID 175507273
(3-chlorophenyl) benzenesulfonate
CID 21122232
(3-aminophenyl) 2-fluorobenzenesulfonate
CID 139996801
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-aminophenyl) hydrogen sulfate;1-ethylsulfonylethane
CID 174344556
3-[4-[4-(3-aminophenyl)phenyl]sulfonylphenyl]aniline
CID 22394972
(3-aminophenyl) bromomethanesulfonate
CID 154200053
(3-cyclopentylphenyl) benzenesulfonate
CID 88574354
3-(3-aminophenyl)aniline;sulfane
CID 175159845
[3-[(1E,4E)-5-[3-(benzenesulfonyloxy)phenyl]-3-oxopenta-1,4-dienyl]phenyl] benzenesulfonate
CID 56837398
[5-amino-2-[2-[4-amino-2-(benzenesulfonyloxy)phenyl]ethenyl]phenyl] benzenesulfonate
CID 2749007

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate?
The IUPAC name of 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate (CID 175468408) is 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate.
What is the SMILES notation for 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate?
The canonical SMILES for 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate is Nc1cccc(-c2cccc(N)c2)c1.Nc1cccc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate?
The InChIKey is HTEHOQHRUBWTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.C12H11NO3S/c13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10;13-10-5-4-6-11(9-10)16-17(14,15)12-7-2-1-3-8-12/h1-8H,13-14H2;1-9H,13H2.
What are the key properties of 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate?
3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate has a molecular weight of 433.53 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate is sourced from PubChem (CID 175468408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).